N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

C14H27N3OS2 — CID 109488095

IUPACN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(O)CCSC1)N1CCSC(C)(C)C1
InChIInChI=1S/C14H27N3OS2/c1-4-15-12(16-9-14(18)5-7-19-11-14)17-6-8-20-13(2,3)10-17/h18H,4-11H2,1-3H3,(H,15,16)
InChIKeyZSHAKVNXTODOIU-UHFFFAOYSA-N
MW317.52 g/mol
LogP1.65
Rot. Bonds3

About N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488095) has the molecular formula C14H27N3OS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488095
Molecular FormulaC14H27N3OS2
Molecular Weight317.52 g/mol
Exact Mass317.16
IUPAC NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(O)CCSC1)N1CCSC(C)(C)C1
InChIInChI=1S/C14H27N3OS2/c1-4-15-12(16-9-14(18)5-7-19-11-14)17-6-8-20-13(2,3)10-17/h18H,4-11H2,1-3H3,(H,15,16)
InChIKeyZSHAKVNXTODOIU-UHFFFAOYSA-N
XLogP1.65
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109487747
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490351
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119161275
N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488867
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489344
N-ethyl-2,2-dimethyl-N'-(2-prop-2-enylsulfanylethyl)thiomorpholine-4-carboximidamide
CID 109487835
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111995001

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488095) is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\CC1(O)CCSC1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is ZSHAKVNXTODOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS2/c1-4-15-12(16-9-14(18)5-7-19-11-14)17-6-8-20-13(2,3)10-17/h18H,4-11H2,1-3H3,(H,15,16).
What are the key properties of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 317.52 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).